Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

21A

Summary
Name:6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
Formula:C18 H12 F N5 O2
Formal charge:0
Formula weight:349.319 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
OpenEye OEToolkits1.7.66-(4-fluorophenyl)-5-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine-2,3-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)c4nc(O)c(O)cc4c3ccc(c2nnnn2)cc3
InChIInChI1.03InChI=1S/C18H12FN5O2/c19-13-7-5-11(6-8-13)16-14(9-15(25)18(26)20-16)10-1-3-12(4-2-10)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
InChIKeyInChI1.03WACGMDCXKWKGHR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cc(c2ccc(cc2)c3[nH]nnn3)c(nc1O)c4ccc(F)cc4
SMILESCACTVS3.385Oc1cc(c2ccc(cc2)c3[nH]nnn3)c(nc1O)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)c4[nH]nnn4
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)c4[nH]nnn4

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon